| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](c2ccccc2Cl)[NH+]3CCN(CC3)c4c5c(csc5ncn4)c6ccc(cc6)Cl |
| Molar mass | 531.1177 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60419 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.522729 |
| InChI | InChI=1/C29H25Cl2N4S/c30-22-12-10-20(11-13-22)24-18-36-29-26(24)28(32-19-33-29)35-16-14-34(15-17-35)27(21-6-2-1-3-7-21)23-8-4-5-9-25(23)31/h1-13,18-19,27,34H,14-17H2/t27-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2646.291054 |
| Input SMILES | Clc1ccc(cc1)c1csc2c1c(ncn2)N1CC[NH+](CC1)[C@H](c1ccccc1Cl)c1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H25Cl2N4S/c30-22-12-10-20(11-13-22)24-18-36-29-26(24)28(32-19-33-29)35-16-14-34(15-17-35)27(21-6-2-1-3-7-21)23-8-4-5-9-25(23)31/h1-13,18-19,27,34H,14-17H2/t27-/m0/s1 |
| Total Energy | -2646.263291 |
| Entropy | 3.067516D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2646.262347 |
| Standard InChI Key | InChIKey=HSXUNILPVQBREO-MHZLTWQESA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C2=CS[C]3[N][CH][N][C]([C]23)N4CC[NH](CC4)[C@@H]([C]5[CH][CH][CH][CH][CH]5)[C]6[CH][CH][CH][CH][C]6Cl |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C]1=CS[C]2[C]1[C]([N][CH][N]2)[N@@]1CC[NH](CC1)[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2646.353805 |
| Thermal correction to Energy | 0.550491 |
| Thermal correction to Enthalpy | 0.551436 |
| Thermal correction to Gibbs energy | 0.459977 |
